(E)-1-(4-bromo-3,5-dimethylpyrazol-1-yl)but-2-en-1-one

C9H11BrN2O — CID 101208560

IUPAC(E)-1-(4-bromo-3,5-dimethylpyrazol-1-yl)but-2-en-1-one
SMILESC/C=C/C(=O)n1nc(C)c(Br)c1C
InChIInChI=1S/C9H11BrN2O/c1-4-5-8(13)12-7(3)9(10)6(2)11-12/h4-5H,1-3H3/b5-4+
InChIKeyBEEGLXJVNOWOCX-SNAWJCMRSA-N
MW243.10 g/mol
LogP2.48
Rot. Bonds1

About (E)-1-(4-bromo-3,5-dimethylpyrazol-1-yl)but-2-en-1-one

(E)-1-(4-bromo-3,5-dimethylpyrazol-1-yl)but-2-en-1-one (PubChem CID 101208560) has the molecular formula C9H11BrN2O and a molecular weight of 243.10 g/mol. Its IUPAC name is (E)-1-(4-bromo-3,5-dimethylpyrazol-1-yl)but-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-bromo-3,5-dimethylpyrazol-1-yl)but-2-en-1-one
PubChem CID101208560
Molecular FormulaC9H11BrN2O
Molecular Weight243.10 g/mol
Exact Mass242.01
IUPAC Name(E)-1-(4-bromo-3,5-dimethylpyrazol-1-yl)but-2-en-1-one
SMILESC/C=C/C(=O)n1nc(C)c(Br)c1C
InChIInChI=1S/C9H11BrN2O/c1-4-5-8(13)12-7(3)9(10)6(2)11-12/h4-5H,1-3H3/b5-4+
InChIKeyBEEGLXJVNOWOCX-SNAWJCMRSA-N
XLogP2.48
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.10
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-bromo-3,5-dimethylpyrazol-1-yl)but-2-en-1-one?
The IUPAC name of (E)-1-(4-bromo-3,5-dimethylpyrazol-1-yl)but-2-en-1-one (CID 101208560) is (E)-1-(4-bromo-3,5-dimethylpyrazol-1-yl)but-2-en-1-one.
What is the SMILES notation for (E)-1-(4-bromo-3,5-dimethylpyrazol-1-yl)but-2-en-1-one?
The canonical SMILES for (E)-1-(4-bromo-3,5-dimethylpyrazol-1-yl)but-2-en-1-one is C/C=C/C(=O)n1nc(C)c(Br)c1C.
What is the InChIKey of (E)-1-(4-bromo-3,5-dimethylpyrazol-1-yl)but-2-en-1-one?
The InChIKey is BEEGLXJVNOWOCX-SNAWJCMRSA-N. The full InChI is InChI=1S/C9H11BrN2O/c1-4-5-8(13)12-7(3)9(10)6(2)11-12/h4-5H,1-3H3/b5-4+.
What are the key properties of (E)-1-(4-bromo-3,5-dimethylpyrazol-1-yl)but-2-en-1-one?
(E)-1-(4-bromo-3,5-dimethylpyrazol-1-yl)but-2-en-1-one has a molecular weight of 243.10 g/mol, XLogP of 2.48, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-bromo-3,5-dimethylpyrazol-1-yl)but-2-en-1-one is sourced from PubChem (CID 101208560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).